2,4,6-Trinitrotoluen
(TNT) is an important aromatic organic
based explosives. The computational analysis on the effect of phases (ethanol, methanol
and water) is the essential to determine the sensivity of it. In our study; We
investigate the stability, reactivity of TNT in different phases by using density
functional theory (DFT). The results suggest optimization approaches for TNT
based on DFT methods B3LYP functional for
these explosives by selecting the sensitive phase of explosive analyte.
Birincil Dil | İngilizce |
---|---|
Bölüm | Research Article |
Yazarlar | |
Yayımlanma Tarihi | 15 Haziran 2019 |
Gönderilme Tarihi | 29 Ağustos 2018 |
Yayımlandığı Sayı | Yıl 2019 Cilt: 3 Sayı: 1 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)